Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

doi:10.1088/1674-1056/23/1/017103

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 17103-017103.doi: 10.1088/1674-1056/23/1/017103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

张建民^a, 宋婉婷^a, 李欢欢^a, 徐可为^b, Ji Vincent^c

a College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China;
b State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China;
c ICMMO/LEMHE, Université Paris-Sud 11, 91405 Orsay Cedex, France

收稿日期:2013-04-24 修回日期:2013-07-02 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2010CB631002) and the National Natural Science Foundation of China (Grant Nos. 51071098, 11104175, and 11214216).

Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

Zhang Jian-Min (张建民)^a, Song Wan-Ting (宋婉婷)^a, Li Huan-Huan (李欢欢)^a, Xu Ke-Wei (徐可为)^b, Ji Vincent^c

a College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China;
b State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China;
c ICMMO/LEMHE, Université Paris-Sud 11, 91405 Orsay Cedex, France

Received:2013-04-24 Revised:2013-07-02 Online:2013-11-12 Published:2013-11-12
Contact: Zhang Jian-Min E-mail:jianm_zhang@yahoo.com
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2010CB631002) and the National Natural Science Foundation of China (Grant Nos. 51071098, 11104175, and 11214216).

摘要/Abstract

摘要： First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal (TM) impurities (V, Cr, Mn, Fe, Co, Ni, and Cu) doped armchair (5,5) and zigzag (8,0) beryllium oxide nanotubes (BeONTs). The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund’s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund’s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped (5,5) and (8,0) BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.

关键词: BeO nanotubes, transition-metal atoms, half-metal ferromagnets, first-principles calculation

Abstract: First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal (TM) impurities (V, Cr, Mn, Fe, Co, Ni, and Cu) doped armchair (5,5) and zigzag (8,0) beryllium oxide nanotubes (BeONTs). The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund’s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund’s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped (5,5) and (8,0) BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.

Key words: BeO nanotubes, transition-metal atoms, half-metal ferromagnets, first-principles calculation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Be (Transition metals and alloys) 73.22.-f (Electronic structure of nanoscale materials and related systems) 73.63.Fg (Nanotubes)

张建民, 宋婉婷, 李欢欢, 徐可为, Ji Vincent. Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes[J]. Chin. Phys. B, 2014, 23(1): 17103-017103.

Zhang Jian-Min (张建民), Song Wan-Ting (宋婉婷), Li Huan-Huan (李欢欢), Xu Ke-Wei (徐可为), Ji Vincent. Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes[J]. Chin. Phys. B, 2014, 23(1): 17103-017103.

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Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

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